ACCESSION: MSBNK-Eawag-EQ01074407
RECORD_TITLE: Benzamide; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], C. Meyer [dtc], Q. Fu [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10744
CH$NAME: Benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO
CH$EXACT_MASS: 121.0527638
CH$SMILES: C1=CC=C(C=C1)C(=O)N
CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
CH$LINK: CAS 55-21-0
CH$LINK: CHEBI 28179
CH$LINK: KEGG C09815
CH$LINK: PUBCHEM CID:2331
CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2241
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-146
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.801 min
MS$FOCUSED_ION: BASE_PEAK 122.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 122.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-002e-9000000000-67f30dc811655f8f984f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0131 CH2NO+ 1 44.0131 -0.88
  51.0229 C4H3+ 1 51.0229 -0.76
  53.0386 C4H5+ 1 53.0386 0.22
  59.0492 C3H7O+ 1 59.0491 0.92
  77.0385 C6H5+ 1 77.0386 -0.52
  79.0542 C6H7+ 1 79.0542 -0.36
  94.0413 C6H6O+ 1 94.0413 -0.26
  95.0491 C6H7O+ 1 95.0491 -0.57
  104.0497 C7H6N+ 1 104.0495 2.11
  105.0337 C7H5O+ 1 105.0335 2.21
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  44.0131 38110180 971
  51.0229 3325165.5 84
  53.0386 4191794.5 106
  59.0492 1089294 27
  77.0385 14973157 381
  79.0542 13898060 354
  94.0413 624362.8 15
  95.0491 39170468 999
  104.0497 830345.8 21
  105.0337 9857331 251
//
